REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mko_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 2 L N 3.078 124.310 121.223 0.015 0.000 2.356 2 L HA 0.345 4.686 4.340 0.000 0.000 0.282 2 L C 1.022 177.897 176.870 0.009 0.000 1.132 2 L CA 0.648 55.503 54.840 0.024 0.000 0.923 2 L CB 0.438 42.526 42.059 0.049 0.000 1.278 2 L HN 1.051 nan 8.230 nan 0.000 0.436 3 S N 4.300 120.002 115.700 0.003 0.000 2.572 3 S HA 0.159 4.630 4.470 0.000 0.000 0.267 3 S C -1.507 173.089 174.600 -0.006 0.000 1.361 3 S CA -0.816 57.382 58.200 -0.004 0.000 1.009 3 S CB 0.518 63.714 63.200 -0.006 0.000 0.888 3 S HN 0.386 nan 8.310 nan 0.000 0.553 4 P HA -0.114 nan 4.420 nan 0.000 0.214 4 P C 1.715 179.006 177.300 -0.014 0.000 1.163 4 P CA 2.195 65.288 63.100 -0.011 0.000 0.889 4 P CB -0.354 31.340 31.700 -0.011 0.000 0.790 5 A N -0.373 122.439 122.820 -0.013 0.000 1.940 5 A HA -0.245 4.075 4.320 0.000 0.000 0.219 5 A C 2.013 179.586 177.584 -0.017 0.000 1.176 5 A CA 2.141 54.169 52.037 -0.014 0.000 0.631 5 A CB -1.426 17.566 19.000 -0.013 0.000 0.814 5 A HN 0.117 nan 8.150 nan 0.000 0.446 6 D N -0.148 120.244 120.400 -0.014 0.000 2.084 6 D HA -0.129 4.511 4.640 0.000 0.000 0.194 6 D C 1.951 178.230 176.300 -0.036 0.000 0.990 6 D CA 1.443 55.435 54.000 -0.013 0.000 0.826 6 D CB -0.307 40.498 40.800 0.007 0.000 0.971 6 D HN 0.479 nan 8.370 nan 0.000 0.453 7 K N 0.118 120.496 120.400 -0.036 0.000 2.032 7 K HA -0.108 4.212 4.320 0.000 0.000 0.209 7 K C 2.206 178.767 176.600 -0.065 0.000 1.048 7 K CA 1.500 57.750 56.287 -0.062 0.000 0.927 7 K CB -0.321 32.157 32.500 -0.037 0.000 0.712 7 K HN 0.090 nan 8.250 nan 0.000 0.441 8 T N 1.495 116.025 114.554 -0.039 0.000 2.720 8 T HA -0.120 4.230 4.350 0.000 0.000 0.268 8 T C 1.565 176.248 174.700 -0.029 0.000 1.037 8 T CA 1.505 63.587 62.100 -0.029 0.000 1.144 8 T CB -0.268 68.589 68.868 -0.019 0.000 0.864 8 T HN 0.204 nan 8.240 nan 0.000 0.444 9 N N 0.727 119.409 118.700 -0.031 0.000 2.106 9 N HA -0.022 4.718 4.740 0.000 0.000 0.188 9 N C 2.004 177.497 175.510 -0.029 0.000 1.029 9 N CA 0.656 53.693 53.050 -0.022 0.000 0.848 9 N CB -0.816 37.660 38.487 -0.018 0.000 1.007 9 N HN 0.197 nan 8.380 nan 0.000 0.423 10 V N 1.820 121.682 119.914 -0.086 0.000 2.261 10 V HA -0.192 3.928 4.120 0.000 0.000 0.246 10 V C 2.204 178.243 176.094 -0.093 0.000 1.047 10 V CA 1.487 63.691 62.300 -0.160 0.000 1.015 10 V CB -0.380 31.158 31.823 -0.474 0.000 0.642 10 V HN 0.298 nan 8.190 nan 0.000 0.446 11 K N 0.067 120.404 120.400 -0.106 0.000 2.074 11 K HA -0.218 4.102 4.320 0.000 0.000 0.209 11 K C 2.289 178.906 176.600 0.029 0.000 1.048 11 K CA 1.568 57.839 56.287 -0.026 0.000 0.926 11 K CB -0.474 32.005 32.500 -0.034 0.000 0.713 11 K HN 0.491 nan 8.250 nan 0.000 0.444 12 A N 1.549 124.376 122.820 0.011 0.000 1.865 12 A HA -0.180 4.140 4.320 0.000 0.000 0.217 12 A C 2.392 180.003 177.584 0.044 0.000 1.191 12 A CA 2.199 54.249 52.037 0.021 0.000 0.623 12 A CB -0.770 18.236 19.000 0.011 0.000 0.826 12 A HN 0.368 nan 8.150 nan 0.000 0.444 13 A N -2.162 120.699 122.820 0.068 0.000 1.897 13 A HA -0.100 4.220 4.320 0.000 0.000 0.215 13 A C 2.135 179.807 177.584 0.146 0.000 1.181 13 A CA 1.164 53.262 52.037 0.103 0.000 0.620 13 A CB -0.778 18.302 19.000 0.133 0.000 0.821 13 A HN 0.831 nan 8.150 nan 0.000 0.443 14 W N 0.911 122.201 121.300 -0.017 0.000 2.436 14 W HA -0.063 4.598 4.660 0.000 0.000 0.284 14 W C 1.723 178.249 176.519 0.012 0.000 1.225 14 W CA 1.086 58.434 57.345 0.006 0.000 1.271 14 W CB -0.141 29.300 29.460 -0.031 0.000 1.114 14 W HN 0.387 nan 8.180 nan 0.000 0.559 15 G N 0.804 109.664 108.800 0.100 0.000 3.028 15 G HA2 -0.157 3.803 3.960 0.000 0.000 0.205 15 G HA3 -0.157 3.803 3.960 0.000 0.000 0.205 15 G C 1.247 176.111 174.900 -0.060 0.000 1.182 15 G CA 0.226 45.334 45.100 0.014 0.000 0.860 15 G HN 0.146 nan 8.290 nan 0.000 0.507 16 K N -0.511 119.828 120.400 -0.103 0.000 2.440 16 K HA 0.160 4.480 4.320 0.000 0.000 0.207 16 K C 1.943 178.433 176.600 -0.183 0.000 1.112 16 K CA -0.075 56.148 56.287 -0.107 0.000 1.036 16 K CB 0.884 33.355 32.500 -0.047 0.000 0.935 16 K HN 0.190 nan 8.250 nan 0.000 0.564 17 V N 1.228 120.947 119.914 -0.326 0.000 2.490 17 V HA -0.171 3.949 4.120 0.000 0.000 0.250 17 V C 1.591 177.490 176.094 -0.326 0.000 1.061 17 V CA 1.904 63.970 62.300 -0.390 0.000 1.064 17 V CB -0.983 30.277 31.823 -0.938 0.000 0.670 17 V HN 0.610 nan 8.190 nan 0.000 0.461 18 G N 0.284 108.914 108.800 -0.283 0.000 2.611 18 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 18 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 18 G C 1.005 175.816 174.900 -0.148 0.000 1.233 18 G CA 0.525 45.509 45.100 -0.194 0.000 0.993 18 G HN 1.107 nan 8.290 nan 0.000 0.553 19 A N -1.025 121.749 122.820 -0.076 0.000 2.206 19 A HA 0.254 4.574 4.320 0.000 0.000 0.211 19 A C 1.689 179.239 177.584 -0.056 0.000 1.158 19 A CA 1.649 53.669 52.037 -0.029 0.000 0.761 19 A CB -0.440 18.572 19.000 0.021 0.000 0.801 19 A HN 0.738 nan 8.150 nan 0.000 0.473 20 H N -0.890 117.939 119.070 -0.402 0.000 2.547 20 H HA 0.158 4.714 4.556 0.000 0.000 0.266 20 H C 2.298 177.202 175.328 -0.707 0.000 0.988 20 H CA 0.172 55.782 56.048 -0.730 0.000 1.147 20 H CB 0.204 29.215 29.762 -1.251 0.000 1.365 20 H HN 0.593 nan 8.280 nan 0.000 0.589 21 A N 1.052 123.691 122.820 -0.303 0.000 1.903 21 A HA -0.204 4.116 4.320 0.000 0.000 0.219 21 A C 2.667 180.206 177.584 -0.075 0.000 1.191 21 A CA 1.883 53.803 52.037 -0.194 0.000 0.638 21 A CB -1.108 17.838 19.000 -0.090 0.000 0.823 21 A HN 0.498 nan 8.150 nan 0.000 0.451 22 G N -1.222 107.524 108.800 -0.091 0.000 2.464 22 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 22 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 22 G C 1.430 176.287 174.900 -0.072 0.000 1.138 22 G CA 0.955 46.031 45.100 -0.040 0.000 0.793 22 G HN 0.690 nan 8.290 nan 0.000 0.539 23 E N -0.435 119.643 120.200 -0.203 0.000 2.028 23 E HA -0.154 4.196 4.350 0.000 0.000 0.191 23 E C 2.026 178.602 176.600 -0.039 0.000 0.988 23 E CA 0.832 57.100 56.400 -0.221 0.000 0.799 23 E CB -0.164 29.233 29.700 -0.504 0.000 0.755 23 E HN 0.435 nan 8.360 nan 0.000 0.447 24 Y N 0.140 120.350 120.300 -0.151 0.000 2.242 24 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 24 Y C 2.449 178.331 175.900 -0.030 0.000 1.137 24 Y CA 0.941 58.953 58.100 -0.146 0.000 1.181 24 Y CB -1.229 37.114 38.460 -0.196 0.000 0.989 24 Y HN 0.177 nan 8.280 nan 0.000 0.527 25 G N -0.316 108.586 108.800 0.170 0.000 2.418 25 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 25 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 25 G C 1.938 176.898 174.900 0.099 0.000 1.158 25 G CA 1.191 46.386 45.100 0.158 0.000 0.771 25 G HN 0.459 nan 8.290 nan 0.000 0.545 26 A N 0.415 123.279 122.820 0.072 0.000 1.929 26 A HA 0.077 4.397 4.320 0.000 0.000 0.216 26 A C 2.132 179.732 177.584 0.027 0.000 1.176 26 A CA 1.833 53.902 52.037 0.053 0.000 0.628 26 A CB -0.393 18.629 19.000 0.037 0.000 0.816 26 A HN 0.453 nan 8.150 nan 0.000 0.444 27 E N 0.089 120.315 120.200 0.043 0.000 2.077 27 E HA -0.154 4.196 4.350 0.000 0.000 0.193 27 E C 2.140 178.741 176.600 0.002 0.000 0.989 27 E CA 1.054 57.476 56.400 0.037 0.000 0.800 27 E CB -0.240 29.515 29.700 0.093 0.000 0.746 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 A N 1.120 123.946 122.820 0.009 0.000 1.908 28 A HA -0.168 4.152 4.320 0.000 0.000 0.218 28 A C 2.218 179.736 177.584 -0.110 0.000 1.181 28 A CA 1.172 53.192 52.037 -0.029 0.000 0.627 28 A CB -0.668 18.342 19.000 0.017 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.445 29 L N -0.974 120.168 121.223 -0.135 0.000 2.017 29 L HA -0.213 4.127 4.340 0.000 0.000 0.208 29 L C 2.701 179.303 176.870 -0.446 0.000 1.073 29 L CA 1.900 56.520 54.840 -0.366 0.000 0.745 29 L CB -0.478 41.443 42.059 -0.229 0.000 0.894 29 L HN 0.625 nan 8.230 nan 0.000 0.432 30 E N 0.327 120.447 120.200 -0.132 0.000 2.077 30 E HA -0.254 4.096 4.350 0.000 0.000 0.193 30 E C 2.341 178.914 176.600 -0.044 0.000 0.989 30 E CA 1.176 57.571 56.400 -0.008 0.000 0.800 30 E CB 0.080 29.783 29.700 0.005 0.000 0.746 30 E HN 0.319 nan 8.360 nan 0.000 0.452 31 R N -0.001 120.456 120.500 -0.072 0.000 2.091 31 R HA -0.157 4.183 4.340 0.000 0.000 0.238 31 R C 2.576 178.835 176.300 -0.068 0.000 1.136 31 R CA 1.899 57.962 56.100 -0.062 0.000 0.959 31 R CB -0.346 29.916 30.300 -0.063 0.000 0.856 31 R HN 0.368 nan 8.270 nan 0.000 0.437 32 M N -0.015 119.509 119.600 -0.127 0.000 2.086 32 M HA -0.169 4.312 4.480 0.000 0.000 0.261 32 M C 1.400 177.688 176.300 -0.020 0.000 1.067 32 M CA 1.811 57.085 55.300 -0.042 0.000 1.116 32 M CB -0.073 32.397 32.600 -0.217 0.000 1.348 32 M HN 0.011 nan 8.290 nan 0.000 0.407 33 F N 0.473 120.442 119.950 0.031 0.000 2.134 33 F HA -0.195 4.332 4.527 0.000 0.000 0.299 33 F C 2.129 177.931 175.800 0.003 0.000 1.097 33 F CA 1.014 59.020 58.000 0.010 0.000 1.264 33 F CB -1.320 37.645 39.000 -0.059 0.000 1.001 33 F HN 0.172 nan 8.300 nan 0.000 0.479 34 L N -0.596 120.714 121.223 0.145 0.000 2.027 34 L HA -0.147 4.193 4.340 0.000 0.000 0.206 34 L C 2.432 179.263 176.870 -0.065 0.000 1.074 34 L CA 1.698 56.567 54.840 0.047 0.000 0.745 34 L CB -1.094 40.983 42.059 0.029 0.000 0.898 34 L HN -0.020 nan 8.230 nan 0.000 0.433 35 S N -1.420 114.156 115.700 -0.206 0.000 2.436 35 S HA 0.055 4.525 4.470 0.000 0.000 0.228 35 S C 0.109 174.236 174.600 -0.788 0.000 1.014 35 S CA 0.565 58.424 58.200 -0.569 0.000 0.950 35 S CB -0.119 62.548 63.200 -0.888 0.000 0.784 35 S HN 0.272 nan 8.310 nan 0.000 0.504 36 F N 0.951 120.942 119.950 0.068 0.000 2.769 36 F HA 0.357 4.885 4.527 0.000 0.000 0.358 36 F C -2.059 173.804 175.800 0.105 0.000 1.285 36 F CA -2.406 55.637 58.000 0.072 0.000 1.199 36 F CB 1.086 40.123 39.000 0.062 0.000 1.558 36 F HN -0.069 nan 8.300 nan 0.000 0.583 37 P HA -0.163 nan 4.420 nan 0.000 0.222 37 P C 1.342 178.754 177.300 0.186 0.000 1.142 37 P CA 1.353 64.558 63.100 0.176 0.000 0.788 37 P CB 0.123 31.882 31.700 0.097 0.000 0.767 38 T N -0.001 114.672 114.554 0.199 0.000 2.833 38 T HA -0.110 4.240 4.350 0.000 0.000 0.269 38 T C 1.887 176.720 174.700 0.222 0.000 1.054 38 T CA 2.159 64.355 62.100 0.160 0.000 1.135 38 T CB -1.008 67.945 68.868 0.141 0.000 0.869 38 T HN 0.405 nan 8.240 nan 0.000 0.466 39 T N 1.100 115.849 114.554 0.326 0.000 2.803 39 T HA -0.109 4.241 4.350 0.000 0.000 0.269 39 T C 1.760 176.812 174.700 0.587 0.000 1.052 39 T CA 0.934 63.311 62.100 0.463 0.000 1.136 39 T CB -0.371 68.722 68.868 0.375 0.000 0.864 39 T HN 0.389 nan 8.240 nan 0.000 0.467 40 K N 1.230 121.874 120.400 0.406 0.000 2.281 40 K HA -0.082 4.238 4.320 0.000 0.000 0.203 40 K C 2.615 179.268 176.600 0.089 0.000 1.046 40 K CA 1.632 57.974 56.287 0.091 0.000 0.938 40 K CB -0.551 31.890 32.500 -0.098 0.000 0.737 40 K HN 0.728 nan 8.250 nan 0.000 0.458 41 T N -2.135 112.443 114.554 0.040 0.000 3.072 41 T HA -0.108 4.242 4.350 0.000 0.000 0.266 41 T C 1.447 175.998 174.700 -0.248 0.000 1.127 41 T CA 0.606 62.627 62.100 -0.131 0.000 1.107 41 T CB -0.245 68.490 68.868 -0.221 0.000 0.910 41 T HN 0.140 nan 8.240 nan 0.000 0.513 42 Y N 0.345 120.652 120.300 0.011 0.000 2.546 42 Y HA 0.373 4.923 4.550 0.000 0.000 0.287 42 Y C 0.280 175.837 175.900 -0.572 0.000 1.158 42 Y CA -0.627 57.328 58.100 -0.242 0.000 1.307 42 Y CB 0.016 38.320 38.460 -0.259 0.000 1.036 42 Y HN 0.273 nan 8.280 nan 0.000 0.532 43 F N -0.142 119.700 119.950 -0.180 0.000 2.597 43 F HA 0.364 4.891 4.527 0.000 0.000 0.336 43 F C -1.929 173.772 175.800 -0.165 0.000 1.432 43 F CA -2.782 55.020 58.000 -0.330 0.000 1.120 43 F CB 0.470 39.068 39.000 -0.669 0.000 1.253 43 F HN -0.111 nan 8.300 nan 0.000 0.546 44 P HA -0.104 nan 4.420 nan 0.000 0.230 44 P C 0.586 177.959 177.300 0.123 0.000 1.158 44 P CA 1.622 64.688 63.100 -0.056 0.000 0.769 44 P CB -0.073 31.515 31.700 -0.185 0.000 0.807 45 H N -3.289 115.904 119.070 0.205 0.000 2.652 45 H HA 0.224 4.780 4.556 0.000 0.000 0.274 45 H C 0.081 175.533 175.328 0.206 0.000 1.021 45 H CA -0.691 55.458 56.048 0.168 0.000 1.187 45 H CB 0.053 29.885 29.762 0.117 0.000 1.505 45 H HN 0.044 nan 8.280 nan 0.000 0.530 46 F N 1.480 121.502 119.950 0.120 0.000 2.377 46 F HA 0.118 4.645 4.527 0.000 0.000 0.328 46 F C 0.684 176.483 175.800 -0.002 0.000 1.094 46 F CA -1.158 56.879 58.000 0.062 0.000 1.093 46 F CB 0.783 39.814 39.000 0.051 0.000 1.214 46 F HN 0.038 nan 8.300 nan 0.000 0.518 47 D N 3.024 123.505 120.400 0.136 0.000 2.359 47 D HA 0.183 4.823 4.640 0.000 0.000 0.230 47 D C 0.157 176.492 176.300 0.058 0.000 1.118 47 D CA 0.005 54.041 54.000 0.061 0.000 0.844 47 D CB 0.717 41.533 40.800 0.027 0.000 1.059 47 D HN 0.515 nan 8.370 nan 0.000 0.493 48 L N 2.946 124.157 121.223 -0.020 0.000 2.653 48 L HA 0.059 4.399 4.340 0.000 0.000 0.231 48 L C 1.262 178.107 176.870 -0.040 0.000 1.153 48 L CA -0.302 54.468 54.840 -0.118 0.000 0.933 48 L CB -0.193 41.618 42.059 -0.413 0.000 1.175 48 L HN 0.321 nan 8.230 nan 0.000 0.473 49 S N -1.883 113.821 115.700 0.007 0.000 2.569 49 S HA -0.113 4.357 4.470 0.000 0.000 0.274 49 S C 1.239 175.883 174.600 0.072 0.000 1.353 49 S CA 0.038 58.266 58.200 0.047 0.000 1.023 49 S CB 0.817 64.049 63.200 0.053 0.000 0.876 49 S HN 0.412 nan 8.310 nan 0.000 0.540 50 H N 2.907 121.995 119.070 0.029 0.000 2.318 50 H HA -0.208 4.348 4.556 0.000 0.000 0.201 50 H C 1.770 177.124 175.328 0.044 0.000 1.052 50 H CA 2.736 58.806 56.048 0.037 0.000 1.575 50 H CB -1.078 28.699 29.762 0.025 0.000 1.985 50 H HN 0.847 nan 8.280 nan 0.000 0.927 51 G N 0.162 108.897 108.800 -0.110 0.000 3.374 51 G HA2 0.109 4.069 3.960 0.000 0.000 0.252 51 G HA3 0.109 4.069 3.960 0.000 0.000 0.252 51 G C -0.060 174.823 174.900 -0.029 0.000 1.326 51 G CA 0.461 45.479 45.100 -0.135 0.000 1.133 51 G HN 0.652 nan 8.290 nan 0.000 0.528 52 S N -0.262 115.435 115.700 -0.006 0.000 2.561 52 S HA 0.245 4.715 4.470 0.000 0.000 0.294 52 S C 1.857 176.474 174.600 0.028 0.000 1.294 52 S CA 0.363 58.576 58.200 0.023 0.000 1.055 52 S CB 0.947 64.171 63.200 0.041 0.000 0.819 52 S HN 0.585 nan 8.310 nan 0.000 0.503 53 A N 4.131 126.965 122.820 0.025 0.000 1.929 53 A HA -0.051 4.269 4.320 0.000 0.000 0.216 53 A C 2.219 179.831 177.584 0.048 0.000 1.176 53 A CA 1.352 53.404 52.037 0.025 0.000 0.628 53 A CB -0.664 18.342 19.000 0.009 0.000 0.816 53 A HN 0.959 nan 8.150 nan 0.000 0.444 54 Q N -0.369 119.456 119.800 0.043 0.000 2.124 54 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 54 Q C 2.119 178.270 176.000 0.251 0.000 0.977 54 Q CA 1.652 57.493 55.803 0.062 0.000 0.850 54 Q CB -0.320 28.368 28.738 -0.083 0.000 0.901 54 Q HN 0.526 nan 8.270 nan 0.000 0.429 55 V N 1.164 121.211 119.914 0.222 0.000 2.379 55 V HA -0.238 3.882 4.120 0.000 0.000 0.245 55 V C 2.066 178.271 176.094 0.185 0.000 1.044 55 V CA 1.657 64.100 62.300 0.239 0.000 1.036 55 V CB -0.425 31.495 31.823 0.162 0.000 0.664 55 V HN 0.278 nan 8.190 nan 0.000 0.453 56 K N 0.368 120.834 120.400 0.109 0.000 2.032 56 K HA -0.156 4.164 4.320 0.000 0.000 0.209 56 K C 2.257 178.916 176.600 0.097 0.000 1.048 56 K CA 1.669 57.998 56.287 0.070 0.000 0.927 56 K CB -0.763 31.756 32.500 0.031 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.364 109.236 108.800 0.121 0.000 2.511 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 57 G C 1.265 176.279 174.900 0.190 0.000 1.218 57 G CA 1.302 46.481 45.100 0.131 0.000 0.788 57 G HN 0.359 nan 8.290 nan 0.000 0.560 58 H N 0.796 119.999 119.070 0.222 0.000 2.489 58 H HA 0.012 4.568 4.556 0.000 0.000 0.295 58 H C 2.614 178.058 175.328 0.194 0.000 1.082 58 H CA 1.415 57.628 56.048 0.275 0.000 1.295 58 H CB -0.334 29.692 29.762 0.441 0.000 1.380 58 H HN 0.303 nan 8.280 nan 0.000 0.548 59 G N 0.651 109.567 108.800 0.193 0.000 2.421 59 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 59 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 59 G C 1.577 176.524 174.900 0.079 0.000 1.171 59 G CA 0.753 45.926 45.100 0.122 0.000 0.775 59 G HN 0.322 nan 8.290 nan 0.000 0.543 60 K N 0.974 121.410 120.400 0.060 0.000 2.001 60 K HA -0.133 4.187 4.320 0.000 0.000 0.214 60 K C 2.416 179.040 176.600 0.041 0.000 1.050 60 K CA 1.460 57.775 56.287 0.047 0.000 0.934 60 K CB -0.523 31.999 32.500 0.036 0.000 0.718 60 K HN 0.273 nan 8.250 nan 0.000 0.443 61 K N 0.898 121.291 120.400 -0.012 0.000 2.020 61 K HA -0.144 4.176 4.320 0.000 0.000 0.212 61 K C 2.299 178.888 176.600 -0.018 0.000 1.050 61 K CA 1.673 57.931 56.287 -0.049 0.000 0.929 61 K CB -0.461 31.930 32.500 -0.183 0.000 0.714 61 K HN -0.077 nan 8.250 nan 0.000 0.443 62 V N 1.423 121.319 119.914 -0.031 0.000 2.287 62 V HA -0.317 3.803 4.120 0.000 0.000 0.248 62 V C 2.398 178.568 176.094 0.127 0.000 1.053 62 V CA 2.111 64.446 62.300 0.059 0.000 1.027 62 V CB -0.903 30.982 31.823 0.103 0.000 0.646 62 V HN 0.431 nan 8.190 nan 0.000 0.447 63 A N 0.127 123.060 122.820 0.187 0.000 1.917 63 A HA -0.298 4.022 4.320 0.000 0.000 0.219 63 A C 1.959 179.746 177.584 0.337 0.000 1.182 63 A CA 2.354 54.600 52.037 0.348 0.000 0.633 63 A CB -0.680 18.476 19.000 0.260 0.000 0.819 63 A HN 0.582 nan 8.150 nan 0.000 0.448 64 D N -0.273 120.243 120.400 0.193 0.000 2.183 64 D HA 0.075 4.715 4.640 0.000 0.000 0.203 64 D C 2.135 178.506 176.300 0.117 0.000 0.969 64 D CA 1.283 55.381 54.000 0.162 0.000 0.842 64 D CB -0.461 40.402 40.800 0.104 0.000 0.957 64 D HN 0.436 nan 8.370 nan 0.000 0.484 65 A N 0.452 123.318 122.820 0.078 0.000 2.019 65 A HA -0.082 4.238 4.320 0.000 0.000 0.219 65 A C 2.252 179.835 177.584 -0.001 0.000 1.164 65 A CA 0.779 52.835 52.037 0.032 0.000 0.644 65 A CB -0.570 18.446 19.000 0.027 0.000 0.805 65 A HN 0.192 nan 8.150 nan 0.000 0.449 66 L N -1.186 120.033 121.223 -0.008 0.000 2.068 66 L HA -0.102 4.238 4.340 0.000 0.000 0.204 66 L C 2.758 179.541 176.870 -0.146 0.000 1.076 66 L CA 1.601 56.335 54.840 -0.177 0.000 0.753 66 L CB -0.900 40.864 42.059 -0.493 0.000 0.910 66 L HN 0.291 nan 8.230 nan 0.000 0.439 67 T N -0.535 114.076 114.554 0.096 0.000 2.720 67 T HA -0.230 4.121 4.350 0.000 0.000 0.268 67 T C 1.665 176.452 174.700 0.144 0.000 1.037 67 T CA 1.954 64.198 62.100 0.241 0.000 1.144 67 T CB -0.394 68.720 68.868 0.408 0.000 0.864 67 T HN 0.276 nan 8.240 nan 0.000 0.444 68 N N 0.987 119.757 118.700 0.116 0.000 2.309 68 N HA 0.036 4.776 4.740 0.000 0.000 0.182 68 N C 1.782 177.360 175.510 0.113 0.000 1.018 68 N CA 0.988 54.104 53.050 0.111 0.000 0.876 68 N CB -0.272 38.239 38.487 0.039 0.000 0.972 68 N HN 0.369 nan 8.380 nan 0.000 0.434 69 A N -0.400 122.471 122.820 0.085 0.000 1.968 69 A HA 0.017 4.337 4.320 0.000 0.000 0.217 69 A C 2.291 180.029 177.584 0.257 0.000 1.169 69 A CA 0.910 53.029 52.037 0.136 0.000 0.638 69 A CB -0.680 18.354 19.000 0.058 0.000 0.812 69 A HN 0.166 nan 8.150 nan 0.000 0.446 70 V N 0.101 120.113 119.914 0.163 0.000 2.216 70 V HA -0.171 3.949 4.120 0.000 0.000 0.243 70 V C 2.194 178.322 176.094 0.057 0.000 1.044 70 V CA 1.776 64.067 62.300 -0.015 0.000 0.995 70 V CB -0.906 30.867 31.823 -0.084 0.000 0.633 70 V HN 0.553 nan 8.190 nan 0.000 0.446 71 A N -1.332 121.547 122.820 0.099 0.000 3.046 71 A HA 0.210 4.530 4.320 0.000 0.000 0.259 71 A C 0.537 178.202 177.584 0.136 0.000 1.843 71 A CA 0.613 52.702 52.037 0.086 0.000 1.451 71 A CB -0.985 18.076 19.000 0.101 0.000 1.025 71 A HN 0.876 nan 8.150 nan 0.000 0.625 72 H N -1.594 117.497 119.070 0.035 0.000 2.377 72 H HA -0.073 4.483 4.556 0.000 0.000 0.169 72 H C 1.113 176.465 175.328 0.041 0.000 1.026 72 H CA 0.565 56.634 56.048 0.035 0.000 0.654 72 H CB -0.545 29.239 29.762 0.037 0.000 1.405 72 H HN 0.301 nan 8.280 nan 0.000 0.472 73 V N 0.569 120.564 119.914 0.134 0.000 2.313 73 V HA -0.294 3.826 4.120 0.000 0.000 0.253 73 V C 1.607 177.747 176.094 0.076 0.000 1.070 73 V CA 2.840 65.212 62.300 0.119 0.000 1.057 73 V CB -0.037 31.826 31.823 0.066 0.000 0.653 73 V HN 0.492 nan 8.190 nan 0.000 0.450 74 D N -1.012 119.412 120.400 0.040 0.000 2.363 74 D HA -0.032 4.608 4.640 0.000 0.000 0.220 74 D C 0.949 177.269 176.300 0.034 0.000 0.994 74 D CA 1.098 55.112 54.000 0.023 0.000 0.890 74 D CB 0.118 40.919 40.800 0.002 0.000 0.906 74 D HN 0.610 nan 8.370 nan 0.000 0.530 75 D N -0.298 120.144 120.400 0.071 0.000 2.914 75 D HA 0.075 4.716 4.640 0.000 0.000 0.349 75 D C 1.678 178.057 176.300 0.132 0.000 1.540 75 D CA -0.043 54.013 54.000 0.094 0.000 0.778 75 D CB 0.388 41.255 40.800 0.111 0.000 1.213 75 D HN 0.013 nan 8.370 nan 0.000 0.451 76 M N 0.083 119.739 119.600 0.093 0.000 2.106 76 M HA -0.107 4.373 4.480 0.000 0.000 0.259 76 M C -0.880 175.411 176.300 -0.014 0.000 1.068 76 M CA 1.746 57.074 55.300 0.047 0.000 1.100 76 M CB -1.718 30.891 32.600 0.015 0.000 1.351 76 M HN -0.019 nan 8.290 nan 0.000 0.404 77 P HA -0.160 nan 4.420 nan 0.000 0.219 77 P C 0.944 178.250 177.300 0.011 0.000 1.144 77 P CA 1.255 64.310 63.100 -0.075 0.000 0.806 77 P CB -0.178 31.440 31.700 -0.137 0.000 0.771 78 N N -1.229 117.492 118.700 0.035 0.000 2.428 78 N HA 0.053 4.793 4.740 0.000 0.000 0.181 78 N C 1.361 176.854 175.510 -0.029 0.000 1.028 78 N CA 0.695 53.778 53.050 0.055 0.000 0.877 78 N CB -0.250 38.291 38.487 0.090 0.000 1.064 78 N HN -0.044 nan 8.380 nan 0.000 0.434 79 A N 0.666 123.395 122.820 -0.152 0.000 2.247 79 A HA 0.118 4.438 4.320 0.000 0.000 0.205 79 A C 1.111 178.590 177.584 -0.175 0.000 1.261 79 A CA 0.600 52.410 52.037 -0.378 0.000 0.853 79 A CB -0.469 17.983 19.000 -0.913 0.000 0.793 79 A HN 0.315 nan 8.150 nan 0.000 0.487 80 L N -2.248 118.932 121.223 -0.071 0.000 3.759 80 L HA 0.106 4.446 4.340 0.000 0.000 0.355 80 L C 1.794 178.688 176.870 0.041 0.000 1.271 80 L CA 0.498 55.322 54.840 -0.026 0.000 1.142 80 L CB -0.283 41.744 42.059 -0.053 0.000 1.474 80 L HN 0.281 nan 8.230 nan 0.000 0.624 81 S N 1.338 117.083 115.700 0.075 0.000 2.387 81 S HA -0.244 4.226 4.470 0.000 0.000 0.230 81 S C 2.080 176.712 174.600 0.054 0.000 1.035 81 S CA 2.052 60.331 58.200 0.131 0.000 1.014 81 S CB 0.179 63.423 63.200 0.073 0.000 0.836 81 S HN 0.514 nan 8.310 nan 0.000 0.466 82 A N 1.127 123.965 122.820 0.030 0.000 1.930 82 A HA 0.120 4.440 4.320 0.000 0.000 0.217 82 A C 2.221 179.847 177.584 0.070 0.000 1.175 82 A CA 1.304 53.358 52.037 0.029 0.000 0.627 82 A CB -0.697 18.316 19.000 0.021 0.000 0.815 82 A HN 0.584 nan 8.150 nan 0.000 0.443 83 L N -0.829 120.454 121.223 0.100 0.000 2.141 83 L HA -0.116 4.224 4.340 0.000 0.000 0.209 83 L C 2.829 179.863 176.870 0.273 0.000 1.094 83 L CA 1.335 56.298 54.840 0.206 0.000 0.763 83 L CB -0.331 41.840 42.059 0.186 0.000 0.908 83 L HN 0.472 nan 8.230 nan 0.000 0.437 84 S N -0.513 115.277 115.700 0.151 0.000 2.387 84 S HA -0.161 4.309 4.470 0.000 0.000 0.226 84 S C 1.593 176.280 174.600 0.145 0.000 1.026 84 S CA 1.087 59.367 58.200 0.133 0.000 0.972 84 S CB -0.104 63.178 63.200 0.137 0.000 0.814 84 S HN 0.399 nan 8.310 nan 0.000 0.477 85 D N 1.071 121.533 120.400 0.104 0.000 2.144 85 D HA -0.063 4.577 4.640 0.000 0.000 0.200 85 D C 1.888 178.265 176.300 0.128 0.000 0.978 85 D CA 0.741 54.794 54.000 0.088 0.000 0.833 85 D CB -0.331 40.470 40.800 0.002 0.000 0.961 85 D HN 0.360 nan 8.370 nan 0.000 0.470 86 L N 0.549 121.828 121.223 0.094 0.000 1.988 86 L HA -0.144 4.196 4.340 0.000 0.000 0.207 86 L C 2.055 178.919 176.870 -0.010 0.000 1.071 86 L CA 1.962 56.814 54.840 0.019 0.000 0.744 86 L CB -0.647 41.383 42.059 -0.049 0.000 0.893 86 L HN -0.031 nan 8.230 nan 0.000 0.433 87 H N -0.759 118.360 119.070 0.083 0.000 2.363 87 H HA 0.132 4.688 4.556 0.000 0.000 0.301 87 H C 2.002 177.391 175.328 0.102 0.000 1.074 87 H CA 1.429 57.541 56.048 0.107 0.000 1.354 87 H CB -0.258 29.633 29.762 0.215 0.000 1.397 87 H HN 0.514 nan 8.280 nan 0.000 0.516 88 A N -0.167 122.778 122.820 0.208 0.000 1.862 88 A HA -0.088 4.232 4.320 0.000 0.000 0.211 88 A C 2.043 179.699 177.584 0.119 0.000 1.220 88 A CA 1.360 53.483 52.037 0.144 0.000 0.616 88 A CB -0.683 18.381 19.000 0.106 0.000 0.878 88 A HN 0.481 nan 8.150 nan 0.000 0.453 89 H N -0.028 119.072 119.070 0.051 0.000 2.276 89 H HA -0.030 4.527 4.556 0.000 0.000 0.301 89 H C 2.111 177.454 175.328 0.025 0.000 1.073 89 H CA 2.339 58.405 56.048 0.030 0.000 1.311 89 H CB -0.073 29.698 29.762 0.014 0.000 1.379 89 H HN 0.412 nan 8.280 nan 0.000 0.494 90 K N -0.130 120.254 120.400 -0.027 0.000 2.005 90 K HA 0.004 4.324 4.320 0.000 0.000 0.206 90 K C 2.017 178.576 176.600 -0.068 0.000 1.044 90 K CA 1.327 57.566 56.287 -0.080 0.000 0.942 90 K CB -0.015 32.499 32.500 0.023 0.000 0.727 90 K HN 0.324 nan 8.250 nan 0.000 0.439 91 L N 0.706 121.913 121.223 -0.027 0.000 2.492 91 L HA 0.108 4.448 4.340 0.000 0.000 0.223 91 L C 0.020 176.926 176.870 0.059 0.000 1.132 91 L CA -0.103 54.732 54.840 -0.008 0.000 0.850 91 L CB -0.015 42.012 42.059 -0.054 0.000 0.966 91 L HN 0.233 nan 8.230 nan 0.000 0.454 92 R N -0.134 120.397 120.500 0.052 0.000 3.416 92 R HA -0.132 4.208 4.340 0.000 0.000 0.263 92 R C -0.544 175.848 176.300 0.153 0.000 1.053 92 R CA 0.243 56.396 56.100 0.088 0.000 0.705 92 R CB -2.989 27.350 30.300 0.065 0.000 1.124 92 R HN 0.104 nan 8.270 nan 0.000 0.444 93 V N 1.436 121.397 119.914 0.078 0.000 2.446 93 V HA 0.008 4.128 4.120 0.000 0.000 0.276 93 V C 1.348 177.458 176.094 0.027 0.000 1.030 93 V CA -0.501 61.687 62.300 -0.186 0.000 1.033 93 V CB 0.939 32.521 31.823 -0.401 0.000 0.993 93 V HN 0.192 nan 8.190 nan 0.000 0.477 94 D N 8.819 129.256 120.400 0.061 0.000 2.531 94 D HA -0.005 4.635 4.640 0.000 0.000 0.239 94 D C -0.924 175.433 176.300 0.094 0.000 1.144 94 D CA -1.265 52.797 54.000 0.104 0.000 0.869 94 D CB 1.735 42.613 40.800 0.130 0.000 1.160 94 D HN 0.307 nan 8.370 nan 0.000 0.484 95 P HA -0.205 nan 4.420 nan 0.000 0.217 95 P C 1.597 179.007 177.300 0.182 0.000 1.148 95 P CA 0.522 63.778 63.100 0.260 0.000 0.834 95 P CB 0.206 31.976 31.700 0.116 0.000 0.783 96 V N 0.673 120.619 119.914 0.053 0.000 2.594 96 V HA -0.203 3.917 4.120 0.000 0.000 0.253 96 V C 2.120 178.159 176.094 -0.091 0.000 1.069 96 V CA 1.860 64.151 62.300 -0.016 0.000 1.082 96 V CB -1.222 30.577 31.823 -0.040 0.000 0.680 96 V HN 0.076 nan 8.190 nan 0.000 0.469 97 N N -0.041 118.563 118.700 -0.160 0.000 2.223 97 N HA -0.144 4.597 4.740 0.000 0.000 0.185 97 N C 1.639 176.904 175.510 -0.407 0.000 1.016 97 N CA 1.819 54.667 53.050 -0.337 0.000 0.863 97 N CB -0.381 37.807 38.487 -0.499 0.000 0.983 97 N HN 0.585 nan 8.380 nan 0.000 0.429 98 F N 1.818 121.688 119.950 -0.133 0.000 2.293 98 F HA -0.002 4.525 4.527 0.000 0.000 0.300 98 F C 2.273 178.010 175.800 -0.106 0.000 1.086 98 F CA 0.780 58.703 58.000 -0.129 0.000 1.375 98 F CB -0.043 38.870 39.000 -0.145 0.000 1.045 98 F HN -0.067 nan 8.300 nan 0.000 0.516 99 K N 0.283 120.706 120.400 0.038 0.000 2.155 99 K HA -0.056 4.264 4.320 0.000 0.000 0.203 99 K C 1.950 178.521 176.600 -0.048 0.000 1.052 99 K CA 1.036 57.321 56.287 -0.003 0.000 0.948 99 K CB -0.307 32.170 32.500 -0.037 0.000 0.728 99 K HN 0.336 nan 8.250 nan 0.000 0.448 100 L N 0.498 121.615 121.223 -0.178 0.000 2.044 100 L HA -0.137 4.203 4.340 0.000 0.000 0.205 100 L C 2.417 179.267 176.870 -0.033 0.000 1.075 100 L CA 0.463 55.135 54.840 -0.281 0.000 0.747 100 L CB -0.461 41.205 42.059 -0.655 0.000 0.903 100 L HN 0.106 nan 8.230 nan 0.000 0.435 101 L N -0.519 120.660 121.223 -0.073 0.000 2.056 101 L HA -0.105 4.235 4.340 0.000 0.000 0.207 101 L C 2.556 179.441 176.870 0.024 0.000 1.078 101 L CA 1.641 56.459 54.840 -0.036 0.000 0.749 101 L CB -0.528 41.480 42.059 -0.085 0.000 0.901 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 S N -1.181 114.546 115.700 0.045 0.000 2.383 102 S HA -0.278 4.192 4.470 0.000 0.000 0.229 102 S C 1.947 176.622 174.600 0.125 0.000 1.030 102 S CA 1.502 59.748 58.200 0.076 0.000 1.002 102 S CB -0.613 62.630 63.200 0.071 0.000 0.829 102 S HN 0.802 nan 8.310 nan 0.000 0.467 103 H N 0.318 119.422 119.070 0.056 0.000 2.389 103 H HA -0.007 4.549 4.556 0.000 0.000 0.299 103 H C 2.033 177.416 175.328 0.092 0.000 1.081 103 H CA 1.653 57.757 56.048 0.093 0.000 1.345 103 H CB -0.714 29.107 29.762 0.098 0.000 1.393 103 H HN 0.360 nan 8.280 nan 0.000 0.520 104 C N 0.388 119.632 119.300 -0.093 0.000 2.435 104 C HA -0.033 4.427 4.460 0.000 0.000 0.279 104 C C 2.767 177.694 174.990 -0.104 0.000 1.321 104 C CA 0.357 59.284 59.018 -0.152 0.000 1.752 104 C CB -0.948 26.778 27.740 -0.024 0.000 1.959 104 C HN 0.568 nan 8.230 nan 0.000 0.500 105 L N 0.543 121.756 121.223 -0.016 0.000 2.017 105 L HA -0.097 4.243 4.340 0.000 0.000 0.208 105 L C 2.451 179.335 176.870 0.023 0.000 1.073 105 L CA 1.818 56.689 54.840 0.051 0.000 0.745 105 L CB -1.454 40.680 42.059 0.125 0.000 0.894 105 L HN 0.393 nan 8.230 nan 0.000 0.432 106 L N -1.110 120.129 121.223 0.026 0.000 1.990 106 L HA -0.253 4.087 4.340 0.000 0.000 0.213 106 L C 2.608 179.321 176.870 -0.262 0.000 1.072 106 L CA 1.034 55.889 54.840 0.026 0.000 0.755 106 L CB -0.688 41.459 42.059 0.147 0.000 0.889 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.405 119.332 119.914 -0.294 0.000 2.287 107 V HA -0.322 3.798 4.120 0.000 0.000 0.248 107 V C 2.569 178.481 176.094 -0.303 0.000 1.053 107 V CA 2.486 64.577 62.300 -0.349 0.000 1.027 107 V CB -0.980 30.642 31.823 -0.335 0.000 0.646 107 V HN 0.513 nan 8.190 nan 0.000 0.447 108 T N 0.413 114.847 114.554 -0.200 0.000 2.720 108 T HA -0.181 4.169 4.350 0.000 0.000 0.268 108 T C 1.833 176.398 174.700 -0.225 0.000 1.037 108 T CA 1.502 63.517 62.100 -0.141 0.000 1.144 108 T CB -0.342 68.470 68.868 -0.094 0.000 0.864 108 T HN 0.168 nan 8.240 nan 0.000 0.444 109 L N 0.929 121.998 121.223 -0.257 0.000 2.093 109 L HA 0.156 4.496 4.340 0.000 0.000 0.208 109 L C 2.757 179.385 176.870 -0.404 0.000 1.085 109 L CA 1.286 55.973 54.840 -0.254 0.000 0.755 109 L CB -1.303 40.735 42.059 -0.035 0.000 0.904 109 L HN 0.251 nan 8.230 nan 0.000 0.435 110 A N -0.823 121.519 122.820 -0.798 0.000 1.929 110 A HA -0.009 4.311 4.320 0.000 0.000 0.216 110 A C 2.405 179.701 177.584 -0.480 0.000 1.176 110 A CA 1.325 52.740 52.037 -1.037 0.000 0.628 110 A CB -0.711 17.338 19.000 -1.584 0.000 0.816 110 A HN 0.336 nan 8.150 nan 0.000 0.444 111 A N -1.842 120.736 122.820 -0.404 0.000 2.121 111 A HA -0.084 4.236 4.320 0.000 0.000 0.218 111 A C 1.922 179.235 177.584 -0.452 0.000 1.154 111 A CA 1.369 53.192 52.037 -0.356 0.000 0.679 111 A CB -0.593 18.210 19.000 -0.328 0.000 0.795 111 A HN 0.682 nan 8.150 nan 0.000 0.458 112 H N -1.634 117.249 119.070 -0.311 0.000 2.545 112 H HA 0.308 4.864 4.556 0.000 0.000 0.283 112 H C 0.051 175.290 175.328 -0.149 0.000 0.997 112 H CA 0.413 56.307 56.048 -0.256 0.000 1.269 112 H CB 0.401 29.825 29.762 -0.562 0.000 1.451 112 H HN 0.290 nan 8.280 nan 0.000 0.508 113 L N 3.557 124.751 121.223 -0.049 0.000 2.784 113 L HA 0.188 4.528 4.340 0.000 0.000 0.241 113 L C -1.599 175.289 176.870 0.029 0.000 1.352 113 L CA -1.376 53.467 54.840 0.005 0.000 0.911 113 L CB 1.177 43.254 42.059 0.030 0.000 1.227 113 L HN -0.010 nan 8.230 nan 0.000 0.501 114 P HA -0.301 nan 4.420 nan 0.000 0.216 114 P C 1.403 178.763 177.300 0.099 0.000 1.167 114 P CA 1.966 65.092 63.100 0.043 0.000 0.914 114 P CB 0.386 32.090 31.700 0.007 0.000 0.793 115 A N -0.911 121.947 122.820 0.064 0.000 2.172 115 A HA -0.156 4.164 4.320 0.000 0.000 0.216 115 A C 2.166 179.793 177.584 0.072 0.000 1.154 115 A CA 1.655 53.728 52.037 0.060 0.000 0.701 115 A CB -0.980 18.041 19.000 0.036 0.000 0.789 115 A HN 0.176 nan 8.150 nan 0.000 0.465 116 E N -1.506 118.753 120.200 0.098 0.000 2.216 116 E HA 0.137 4.487 4.350 0.000 0.000 0.192 116 E C 0.271 176.956 176.600 0.142 0.000 0.973 116 E CA -0.018 56.443 56.400 0.100 0.000 0.851 116 E CB -0.086 29.674 29.700 0.101 0.000 0.804 116 E HN 0.452 nan 8.360 nan 0.000 0.477 117 F N 2.440 122.397 119.950 0.011 0.000 2.625 117 F HA 0.085 4.612 4.527 0.000 0.000 0.373 117 F C 0.241 176.065 175.800 0.041 0.000 1.158 117 F CA 0.038 58.045 58.000 0.012 0.000 1.354 117 F CB -0.690 38.290 39.000 -0.033 0.000 1.692 117 F HN -0.183 nan 8.300 nan 0.000 0.634 118 T N 0.057 114.581 114.554 -0.051 0.000 2.874 118 T HA 0.293 4.643 4.350 0.000 0.000 0.281 118 T C -1.524 173.104 174.700 -0.121 0.000 0.994 118 T CA -1.831 60.242 62.100 -0.046 0.000 1.015 118 T CB 1.566 70.427 68.868 -0.012 0.000 1.028 118 T HN 0.029 nan 8.240 nan 0.000 0.523 119 P HA -0.143 nan 4.420 nan 0.000 0.216 119 P C 1.614 178.854 177.300 -0.101 0.000 1.157 119 P CA 1.950 65.004 63.100 -0.075 0.000 0.880 119 P CB -0.277 31.397 31.700 -0.042 0.000 0.791 120 A N -1.208 121.570 122.820 -0.071 0.000 1.929 120 A HA -0.108 4.212 4.320 0.000 0.000 0.216 120 A C 2.339 179.888 177.584 -0.059 0.000 1.176 120 A CA 1.487 53.488 52.037 -0.060 0.000 0.628 120 A CB -1.478 17.499 19.000 -0.038 0.000 0.816 120 A HN 0.053 nan 8.150 nan 0.000 0.444 121 V N -0.699 119.175 119.914 -0.067 0.000 2.488 121 V HA -0.221 3.899 4.120 0.000 0.000 0.246 121 V C 2.356 178.398 176.094 -0.087 0.000 1.046 121 V CA 2.023 64.288 62.300 -0.057 0.000 1.053 121 V CB -0.868 30.931 31.823 -0.040 0.000 0.679 121 V HN 0.869 nan 8.190 nan 0.000 0.458 122 H N 0.369 119.199 119.070 -0.399 0.000 2.319 122 H HA -0.194 4.362 4.556 0.000 0.000 0.299 122 H C 2.246 177.447 175.328 -0.213 0.000 1.092 122 H CA 1.533 57.231 56.048 -0.584 0.000 1.302 122 H CB 0.086 29.352 29.762 -0.827 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.135 122.902 122.820 -0.088 0.000 1.908 123 A HA -0.180 4.140 4.320 0.000 0.000 0.218 123 A C 2.579 180.162 177.584 -0.003 0.000 1.181 123 A CA 1.939 53.919 52.037 -0.095 0.000 0.627 123 A CB -0.737 18.197 19.000 -0.111 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.445 124 S N -0.591 115.115 115.700 0.009 0.000 2.387 124 S HA -0.023 4.448 4.470 0.000 0.000 0.226 124 S C 1.745 176.404 174.600 0.098 0.000 1.026 124 S CA 1.111 59.332 58.200 0.034 0.000 0.972 124 S CB -0.316 62.887 63.200 0.005 0.000 0.814 124 S HN 0.348 nan 8.310 nan 0.000 0.477 125 L N 2.022 123.317 121.223 0.121 0.000 1.994 125 L HA -0.108 4.232 4.340 0.000 0.000 0.208 125 L C 2.168 179.186 176.870 0.247 0.000 1.071 125 L CA 1.806 56.773 54.840 0.212 0.000 0.745 125 L CB -1.052 41.147 42.059 0.233 0.000 0.892 125 L HN 0.245 nan 8.230 nan 0.000 0.431 126 D N -0.636 119.893 120.400 0.216 0.000 2.123 126 D HA -0.263 4.377 4.640 0.000 0.000 0.196 126 D C 2.262 178.633 176.300 0.118 0.000 0.992 126 D CA 1.279 55.387 54.000 0.181 0.000 0.833 126 D CB 0.044 40.948 40.800 0.172 0.000 0.954 126 D HN 0.170 nan 8.370 nan 0.000 0.455 127 K N -1.291 119.172 120.400 0.105 0.000 2.211 127 K HA -0.138 4.182 4.320 0.000 0.000 0.203 127 K C 1.822 178.488 176.600 0.109 0.000 1.050 127 K CA 0.768 57.100 56.287 0.076 0.000 0.945 127 K CB -0.230 32.304 32.500 0.057 0.000 0.732 127 K HN 0.181 nan 8.250 nan 0.000 0.451 128 F N 1.260 121.201 119.950 -0.016 0.000 2.053 128 F HA -0.082 4.445 4.527 0.000 0.000 0.292 128 F C 1.562 177.329 175.800 -0.055 0.000 1.125 128 F CA 1.266 59.241 58.000 -0.042 0.000 1.193 128 F CB -0.514 38.458 39.000 -0.046 0.000 0.996 128 F HN -0.105 nan 8.300 nan 0.000 0.470 129 L N 0.438 121.571 121.223 -0.150 0.000 2.089 129 L HA -0.291 4.049 4.340 0.000 0.000 0.213 129 L C 2.777 179.524 176.870 -0.206 0.000 1.079 129 L CA 1.357 56.041 54.840 -0.260 0.000 0.758 129 L CB -1.352 40.687 42.059 -0.034 0.000 0.891 129 L HN 0.344 nan 8.230 nan 0.000 0.433 130 A N -0.733 122.027 122.820 -0.101 0.000 1.908 130 A HA -0.214 4.107 4.320 0.000 0.000 0.218 130 A C 2.506 179.999 177.584 -0.151 0.000 1.181 130 A CA 2.239 54.221 52.037 -0.091 0.000 0.627 130 A CB -0.612 18.365 19.000 -0.038 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.445 131 S N -0.624 114.976 115.700 -0.168 0.000 2.383 131 S HA -0.095 4.375 4.470 0.000 0.000 0.227 131 S C 1.882 176.322 174.600 -0.267 0.000 1.026 131 S CA 1.236 59.328 58.200 -0.180 0.000 0.981 131 S CB -0.392 62.738 63.200 -0.117 0.000 0.818 131 S HN 0.334 nan 8.310 nan 0.000 0.472 132 V N 1.704 121.379 119.914 -0.398 0.000 2.295 132 V HA -0.171 3.949 4.120 0.000 0.000 0.246 132 V C 2.432 178.306 176.094 -0.367 0.000 1.049 132 V CA 1.917 63.960 62.300 -0.428 0.000 1.024 132 V CB -0.866 30.605 31.823 -0.587 0.000 0.648 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 S N -0.649 114.849 115.700 -0.336 0.000 2.368 133 S HA -0.212 4.258 4.470 0.000 0.000 0.225 133 S C 2.082 176.409 174.600 -0.455 0.000 1.030 133 S CA 1.922 59.877 58.200 -0.409 0.000 0.999 133 S CB -0.428 62.651 63.200 -0.201 0.000 0.844 133 S HN 0.670 nan 8.310 nan 0.000 0.459 134 T N 2.149 116.523 114.554 -0.300 0.000 2.684 134 T HA -0.089 4.261 4.350 0.000 0.000 0.267 134 T C 1.927 176.465 174.700 -0.271 0.000 1.036 134 T CA 1.398 63.349 62.100 -0.248 0.000 1.148 134 T CB -0.430 68.329 68.868 -0.181 0.000 0.863 134 T HN 0.187 nan 8.240 nan 0.000 0.436 135 V N 1.566 121.316 119.914 -0.273 0.000 2.295 135 V HA -0.102 4.018 4.120 0.000 0.000 0.246 135 V C 2.447 178.392 176.094 -0.249 0.000 1.049 135 V CA 1.442 63.593 62.300 -0.250 0.000 1.024 135 V CB -0.664 31.028 31.823 -0.218 0.000 0.648 135 V HN 0.470 nan 8.190 nan 0.000 0.447 136 L N 0.775 121.776 121.223 -0.370 0.000 2.353 136 L HA -0.112 4.228 4.340 0.000 0.000 0.220 136 L C 2.182 178.795 176.870 -0.428 0.000 1.133 136 L CA 1.797 56.382 54.840 -0.426 0.000 0.798 136 L CB -0.846 40.792 42.059 -0.702 0.000 0.922 136 L HN 0.609 nan 8.230 nan 0.000 0.445 137 T N -5.839 108.453 114.554 -0.436 0.000 3.092 137 T HA 0.159 4.509 4.350 0.000 0.000 0.258 137 T C 0.831 175.461 174.700 -0.116 0.000 1.031 137 T CA -0.308 61.624 62.100 -0.280 0.000 0.925 137 T CB 0.233 68.905 68.868 -0.327 0.000 1.036 137 T HN -0.022 nan 8.240 nan 0.000 0.544 138 S N 1.755 117.394 115.700 -0.100 0.000 2.576 138 S HA 0.342 4.812 4.470 0.000 0.000 0.272 138 S C -0.005 174.664 174.600 0.113 0.000 1.352 138 S CA -0.208 57.968 58.200 -0.039 0.000 1.021 138 S CB 0.524 63.641 63.200 -0.139 0.000 0.887 138 S HN 0.378 nan 8.310 nan 0.000 0.542 139 K N 1.411 121.892 120.400 0.136 0.000 2.507 139 K HA 0.385 4.705 4.320 0.000 0.000 0.252 139 K C -1.077 175.725 176.600 0.336 0.000 0.943 139 K CA -0.450 55.966 56.287 0.215 0.000 0.808 139 K CB 1.406 33.967 32.500 0.101 0.000 1.142 139 K HN 0.826 nan 8.250 nan 0.000 0.426 140 Y N -0.464 119.818 120.300 -0.029 0.000 2.654 140 Y HA 0.237 4.787 4.550 0.000 0.000 0.317 140 Y C 0.057 175.935 175.900 -0.035 0.000 0.905 140 Y CA -0.699 57.383 58.100 -0.029 0.000 0.918 140 Y CB -0.456 37.987 38.460 -0.030 0.000 1.421 140 Y HN 0.204 nan 8.280 nan 0.000 0.569 141 R N 0.000 120.205 120.500 -0.491 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 55.815 56.100 -0.476 0.000 0.921 141 R CB 0.000 29.994 30.300 -0.509 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535